(12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate

C17H26O5 — CID 85289615

IUPAC(12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate
SMILESCC(=O)OC1CC(C)C2COC(=O)C3(C)CC(C)(C)C1C23O
InChIInChI=1S/C17H26O5/c1-9-6-12(22-10(2)18)13-15(3,4)8-16(5)14(19)21-7-11(9)17(13,16)20/h9,11-13,20H,6-8H2,1-5H3
InChIKeyMBHVNAKPTPFWNG-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.91
Rot. Bonds1

About (12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate

(12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate (PubChem CID 85289615) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate.

Molecular Properties

Compound Name(12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate
PubChem CID85289615
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate
SMILESCC(=O)OC1CC(C)C2COC(=O)C3(C)CC(C)(C)C1C23O
InChIInChI=1S/C17H26O5/c1-9-6-12(22-10(2)18)13-15(3,4)8-16(5)14(19)21-7-11(9)17(13,16)20/h9,11-13,20H,6-8H2,1-5H3
InChIKeyMBHVNAKPTPFWNG-UHFFFAOYSA-N
XLogP1.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate with MolForge

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Related Compounds

[(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 637196
[(3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 10041055
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707
[(1R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 59101580
(8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate
CID 123437537
[(1S,2S,4S,6R,7S,9R,13S,14R,16R,17R)-4-hydroxy-2,6,14,17-tetramethyl-3,11-dioxo-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate
CID 162938858
[(1S,2S,4S,6R,7S,9R,13R,14R,16R,17S)-4-hydroxy-2,6,14,17-tetramethyl-3,11-dioxo-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate
CID 3081377
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(1S,4S)-4-fluoro-2-methylcyclopentyl] acetate
CID 126664181
[(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate
CID 132525307
[(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate
CID 169294456
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252

Frequently Asked Questions

What is the IUPAC name of (12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate?
The IUPAC name of (12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate (CID 85289615) is (12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate.
What is the SMILES notation for (12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate?
The canonical SMILES for (12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate is CC(=O)OC1CC(C)C2COC(=O)C3(C)CC(C)(C)C1C23O.
What is the InChIKey of (12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate?
The InChIKey is MBHVNAKPTPFWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-9-6-12(22-10(2)18)13-15(3,4)8-16(5)14(19)21-7-11(9)17(13,16)20/h9,11-13,20H,6-8H2,1-5H3.
What are the key properties of (12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate?
(12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate has a molecular weight of 310.39 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate is sourced from PubChem (CID 85289615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).